165325156
  -OEChem-04292400172D

 73 79  0     1  0  0  0  0  0999 V2000
    7.2025    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    0.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8171    2.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    1.2330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1041   -0.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0050   -0.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468    2.3318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6041    1.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2031   -0.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8746   -0.9048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2276    0.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6041    1.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2612    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7705   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4972    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7419    3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
165325156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8aMECB4kWAGABAAAAHgAACAAAD3zhmAYyCIMABgCIAiDSCAACAAAkAAAIiAEICMgIJjaAtRiGcQAn4AGIqYf4/f/fgAAAAAAAAADQAAaEADQAAaEADQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,6S,9S,10R,14R,17S,18S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,2S,6S,9S,10R,14R,17S,18S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]eicosan-19-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,6<I>S</I>,9<I>S</I>,10<I>R</I>,14<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>S</I>)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1<SUP>2,6</SUP>.0<SUP>1,11</SUP>.0<SUP>3,9</SUP>.0<SUP>14,18</SUP>]icosan-19-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,6S,9S,10R,14R,17S,18S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,6S,9S,10R,14R,17S,18S,19S)-12-ethyl-17-methoxy-14-methyl-9-oxidanyl-4-oxidanylidene-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,2S,6S,9S,10R,14R,17S,18S,19S)-12-ethyl-9-hydroxy-4-keto-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]eicosan-19-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18-,19-,20?,21-,22+,23-,24?,27-,28+,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVVZJDDPRFFKTQ-PBCRGHHCSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
495.26208790

> <PUBCHEM_MOLECULAR_FORMULA>
C29H37NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@H]4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C

> <PUBCHEM_CACTVS_TPSA>
85.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.26208790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
11  39  5
12  40  6
13  24  5
16  26  3
15  2  5
23  54  5
17  3  6
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
10  7  3
8  17  6
9  37  6

$$$$
